tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate

C31H30ClF4N7O8S — CID 175385451

IUPACtert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(C#N)c(OS(=O)(=O)C(F)(F)F)nc3c(Oc4c(Cl)c(F)cc5c4cnn5C(=O)OC(C)(C)C)nccc23)CC1
InChIInChI=1S/C31H30ClF4N7O8S/c1-29(2,3)49-27(44)42-11-9-41(10-12-42)23-16-7-8-38-26(22(16)40-25(17(23)14-37)51-52(46,47)31(34,35)36)48-24-18-15-39-43(28(45)50-30(4,5)6)20(18)13-19(33)21(24)32/h7-8,13,15H,9-12H2,1-6H3
InChIKeyHLBKHQWPOJSOPP-UHFFFAOYSA-N
MW772.13 g/mol
LogP6.50
Rot. Bonds5

About tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate

tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate (PubChem CID 175385451) has the molecular formula C31H30ClF4N7O8S and a molecular weight of 772.13 g/mol. Its IUPAC name is tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate
PubChem CID175385451
Molecular FormulaC31H30ClF4N7O8S
Molecular Weight772.13 g/mol
Exact Mass771.15
IUPAC Nametert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(C#N)c(OS(=O)(=O)C(F)(F)F)nc3c(Oc4c(Cl)c(F)cc5c4cnn5C(=O)OC(C)(C)C)nccc23)CC1
InChIInChI=1S/C31H30ClF4N7O8S/c1-29(2,3)49-27(44)42-11-9-41(10-12-42)23-16-7-8-38-26(22(16)40-25(17(23)14-37)51-52(46,47)31(34,35)36)48-24-18-15-39-43(28(45)50-30(4,5)6)20(18)13-19(33)21(24)32/h7-8,13,15H,9-12H2,1-6H3
InChIKeyHLBKHQWPOJSOPP-UHFFFAOYSA-N
XLogP6.50
TPSA179.07 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.13
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate
CID 163289272
tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-(3-cyano-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139345919
tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139345810
tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate
CID 54533813
8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-4-piperazin-1-yl-1,7-naphthyridine-3-carbonitrile
CID 175385456
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate
CID 157023389
tert-butyl 4-[3-cyano-8-hydroxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate
CID 156838688
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
7-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 69170614
tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate
CID 59588219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate (CID 175385451) is tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(C#N)c(OS(=O)(=O)C(F)(F)F)nc3c(Oc4c(Cl)c(F)cc5c4cnn5C(=O)OC(C)(C)C)nccc23)CC1.
What is the InChIKey of tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate?
The InChIKey is HLBKHQWPOJSOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF4N7O8S/c1-29(2,3)49-27(44)42-11-9-41(10-12-42)23-16-7-8-38-26(22(16)40-25(17(23)14-37)51-52(46,47)31(34,35)36)48-24-18-15-39-43(28(45)50-30(4,5)6)20(18)13-19(33)21(24)32/h7-8,13,15H,9-12H2,1-6H3.
What are the key properties of tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate?
tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate has a molecular weight of 772.13 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate is sourced from PubChem (CID 175385451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).